4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide

C23H20BrF3N2O — CID 3537509

IUPAC4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESC=CCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrF3N2O/c1-2-12-29(22(30)18-8-10-20(24)11-9-18)16-21-7-4-13-28(21)15-17-5-3-6-19(14-17)23(25,26)27/h2-11,13-14H,1,12,15-16H2
InChIKeyFOTPSAZXWKMPDT-UHFFFAOYSA-N
MW477.32 g/mol
LogP6.15
Rot. Bonds7

About 4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide

4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 3537509) has the molecular formula C23H20BrF3N2O and a molecular weight of 477.32 g/mol. Its IUPAC name is 4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID3537509
Molecular FormulaC23H20BrF3N2O
Molecular Weight477.32 g/mol
Exact Mass476.07
IUPAC Name4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
SMILESC=CCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrF3N2O/c1-2-12-29(22(30)18-8-10-20(24)11-9-18)16-21-7-4-13-28(21)15-17-5-3-6-19(14-17)23(25,26)27/h2-11,13-14H,1,12,15-16H2
InChIKeyFOTPSAZXWKMPDT-UHFFFAOYSA-N
XLogP6.15
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.32
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]furan-2-carboxamide
CID 42763489
2,2-dimethyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 7287746
4-bromo-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3566076
N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4288129
N-[2-[benzyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylpropanamide
CID 42767690
N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide
CID 5171493
3-bromo-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42763514
3-(4-methoxyphenyl)-1-prop-2-enyl-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]urea
CID 4202857
4-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3960891
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3987815
3-bromo-N-[2-[butyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 3970847

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of 4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide (CID 3537509) is 4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is C=CCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is FOTPSAZXWKMPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3N2O/c1-2-12-29(22(30)18-8-10-20(24)11-9-18)16-21-7-4-13-28(21)15-17-5-3-6-19(14-17)23(25,26)27/h2-11,13-14H,1,12,15-16H2.
What are the key properties of 4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide?
4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 477.32 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 3537509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).